5-(2,5-dioxopyrrolidin-1-yl)oxy-2-(octadecanoylamino)-5-oxopentanoic acid

C27H46N2O7 — CID 170653243

IUPAC5-(2,5-dioxopyrrolidin-1-yl)oxy-2-(octadecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)ON1C(=O)CCC1=O)C(=O)O
InChIInChI=1S/C27H46N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)28-22(27(34)35)18-21-26(33)36-29-24(31)19-20-25(29)32/h22H,2-21H2,1H3,(H,28,30)(H,34,35)
InChIKeyUTRDLHQOHHYLLH-UHFFFAOYSA-N
MW510.67 g/mol
LogP5.20
Rot. Bonds22

About 5-(2,5-dioxopyrrolidin-1-yl)oxy-2-(octadecanoylamino)-5-oxopentanoic acid

5-(2,5-dioxopyrrolidin-1-yl)oxy-2-(octadecanoylamino)-5-oxopentanoic acid (PubChem CID 170653243) has the molecular formula C27H46N2O7 and a molecular weight of 510.67 g/mol. Its IUPAC name is 5-(2,5-dioxopyrrolidin-1-yl)oxy-2-(octadecanoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2,5-dioxopyrrolidin-1-yl)oxy-2-(octadecanoylamino)-5-oxopentanoic acid
PubChem CID170653243
Molecular FormulaC27H46N2O7
Molecular Weight510.67 g/mol
Exact Mass510.33
IUPAC Name5-(2,5-dioxopyrrolidin-1-yl)oxy-2-(octadecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)ON1C(=O)CCC1=O)C(=O)O
InChIInChI=1S/C27H46N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)28-22(27(34)35)18-21-26(33)36-29-24(31)19-20-25(29)32/h22H,2-21H2,1H3,(H,28,30)(H,34,35)
InChIKeyUTRDLHQOHHYLLH-UHFFFAOYSA-N
XLogP5.20
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate
CID 174768500
(2S)-2-[[16-(2,5-dioxopyrrolidin-1-yl)oxy-16-oxohexadecanoyl]amino]pentanedioic acid
CID 175137846
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-(octanoylamino)pentanedioate
CID 87094380
1-O-tert-butyl 5-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(hexadecanoylamino)pentanedioate
CID 87093561
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
6-(2,5-dioxopyrrolidin-1-yl)-2-(hexadecanoylamino)-5-oxohexanoic acid
CID 170653244
(2S)-2-(dodecanoylamino)-5-hexadecoxy-5-oxopentanoic acid
CID 174688608
(2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid
CID 174701519
(2S)-5-oxo-2-(tetradecanoylamino)-5-tetradecoxypentanoic acid
CID 174701510
2,6-bis(pentanoylamino)hexanoic acid;2,6-diaminohexanoic acid;(2,5-dioxopyrrolidin-1-yl) pentanoate;methane
CID 157161409
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
5-(1-carboxybutylamino)-2-(icosanoylamino)-5-oxopentanoic acid
CID 58954563

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dioxopyrrolidin-1-yl)oxy-2-(octadecanoylamino)-5-oxopentanoic acid?
The IUPAC name of 5-(2,5-dioxopyrrolidin-1-yl)oxy-2-(octadecanoylamino)-5-oxopentanoic acid (CID 170653243) is 5-(2,5-dioxopyrrolidin-1-yl)oxy-2-(octadecanoylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(2,5-dioxopyrrolidin-1-yl)oxy-2-(octadecanoylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-(2,5-dioxopyrrolidin-1-yl)oxy-2-(octadecanoylamino)-5-oxopentanoic acid is CCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)ON1C(=O)CCC1=O)C(=O)O.
What is the InChIKey of 5-(2,5-dioxopyrrolidin-1-yl)oxy-2-(octadecanoylamino)-5-oxopentanoic acid?
The InChIKey is UTRDLHQOHHYLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)28-22(27(34)35)18-21-26(33)36-29-24(31)19-20-25(29)32/h22H,2-21H2,1H3,(H,28,30)(H,34,35).
What are the key properties of 5-(2,5-dioxopyrrolidin-1-yl)oxy-2-(octadecanoylamino)-5-oxopentanoic acid?
5-(2,5-dioxopyrrolidin-1-yl)oxy-2-(octadecanoylamino)-5-oxopentanoic acid has a molecular weight of 510.67 g/mol, XLogP of 5.20, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dioxopyrrolidin-1-yl)oxy-2-(octadecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 170653243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).